inchi stringlengths 12 2.63k | inchi_key stringlengths 27 27 | isometric_smiles stringlengths 2 3.5k ⌀ | mol_formula stringlengths 1 26 | canonical_smiles stringlengths 1 1.1k ⌀ | iupac_name stringlengths 5 1.3k ⌀ | jchem_name stringlengths 5 2.25k ⌀ | classyfire_classification stringlengths 185 2.81k ⌀ | patent_count stringlengths 8 804 ⌀ | compound_name stringclasses 485
values |
|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C25H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-23(21)27-25(2,3)28-24(22)26/h16-20H,4-15H2,1-3H3/b18-16+ | ADGUJLJBDFHACF-FBMGVBCBSA-N | CCCCCCCCCCCCC\C=C\C1=C2OC(C)(C)OC(=O)C2=CC=C1 | C25H38O3 | null | null | 2,2-dimethyl-8-[(1E)-pentadec-1-en-1-yl]-2,4-dihydro-1,3-benzodioxin-4-one | null | null | null |
InChI=1S/2C8H10F3O2.C7H9N.Cu/c2*1-7(2,3)5(12)4-6(13)8(9,10)11;1-6-3-4-8-7(2)5-6;/h2*4H,1-3H3;3-5H,1-2H3;/q2*-1;;+2 | ADGVXLDEZIWALD-UHFFFAOYSA-N | CC1=CC=[N](C(C)=C1)[Cu++]123[O]=C([CH-]C(=[O]1)C(F)(F)F)C(C)(C)C.CC(C)(C)C([CH-]C(=[O]2)C(F)(F)F)=[O]3 |c:3,6,10,13,29,t:1,35,(5.49,,;5.49,1.54,;4.04,2.37,;4.04,4.04,;5.49,4.88,;6.93,4.04,;8.27,4.81,;6.93,2.37,;5.49,7.96,;6.43,9.57,;8.31,9.57,;9.25,7.96,;8.31,6.34,;6.43,6.34,;9.65,5.58,;10.98,6.34,;10.42,4.24,;8.88,4.2... | C23H29CuF6NO4 | null | null | 2,8-di-tert-butyl-6-(2,4-dimethyl-1λ⁵-pyridin-1-yl)-4,10-bis(trifluoromethyl)-1λ³,5λ³,7λ³,11λ³-tetraoxa-6-cupraspiro[5.5]undeca-1,4,7,10-tetraene-6,6-bis(ylium)-3,9-diide | null | null | null |
InChI=1S/C24H27N3O4/c1-3-4-5-8-21-25-14-18(23(29)27(21)22-9-6-7-15(2)26-22)24(30)31-20-13-19(28)16-10-11-17(20)12-16/h6-7,9,13-14,16-17H,3-5,8,10-12H2,1-2H3 | ADGXNGWNAXIWKC-UHFFFAOYSA-N | CCCCCC1=NC=C(C(=O)OC2=CC(=O)C3CCC2C3)C(=O)N1C1=CC=CC(C)=N1 | C24H27N3O4 | null | null | 4-oxobicyclo[3.2.1]oct-2-en-2-yl 1-(6-methylpyridin-2-yl)-6-oxo-2-pentyl-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C19H11ClF5N3O2/c20-14-2-1-10(3-15(14)21)12(5-18(29)30-9-19(23,24)25)13(6-26)11-4-16(22)17(7-27)28-8-11/h1-4,8,12-13H,5,9H2/t12-,13+/m1/s1 | ADGYIZLGEWZTHC-QWAQRTLVSA-N | FC1=CC(=CN=C1C#N)[C@H](C#N)[C@H](CC(=O)OCC(F)(F)F)C1=CC(F)=C(Cl)C=C1 | C19H11ClF5N3O2 | FC1=CC(=CN=C1C#N)C(C#N)C(CC(=O)OCC(F)(F)F)C1=CC(F)=C(Cl)C=C1 | null | 2,2,2-trifluoroethyl (3S,4R)-3-(4-chloro-3-fluorophenyl)-4-cyano-4-(6-cyano-5-fluoropyridin-3-yl)butanoate | null | null | null |
InChI=1S/C17H18N2O4/c1-3-23-17(21)12-7-8-14(13(10-12)11-16(20)22-2)19-15-6-4-5-9-18-15/h4-10H,3,11H2,1-2H3,(H,18,19) | ADGYLTIYZPNMQN-UHFFFAOYSA-N | CCOC(=O)C1=CC(CC(=O)OC)=C(NC2=CC=CC=N2)C=C1 | C17H18N2O4 | null | null | ethyl 3-(2-methoxy-2-oxoethyl)-4-[(pyridin-2-yl)amino]benzoate | null | null | null |
InChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2/i5+1 | ADHAJDDBRUOZHJ-HOSYLAQJSA-N | O=C1[13CH2]SC2=CC=CC=C12 | C8H6OS | null | null | 2,3-dihydro(2-¹³C)-1-benzothiophen-3-one | null | null | null |
InChI=1S/C18H14Cl2F7NO2S/c1-2-5-31(29)14-9-28-8-12(20)15(14)16(21,22)7-10-3-4-13(11(19)6-10)30-18(26,27)17(23,24)25/h3-4,6,8-9H,2,5,7H2,1H3 | ADHHKLSCORIRER-UHFFFAOYSA-N | CCC[S](=O)C1=CN=CC(Cl)=C1C(F)(F)CC1=CC(Cl)=C(OC(F)(F)C(F)(F)F)C=C1 | C18H14Cl2F7NO2S | null | null | 3-chloro-4-{2-[3-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,1-difluoroethyl}-5-(propane-1-sulfinyl)pyridine | null | null | null |
InChI=1S/C20H17F6IN4O2S2/c1-4-35(33)18-16(29-15-7-13(27)12(9-30(15)18)19(21,22)23)31(10(2)3)17(32)11-5-6-28-8-14(11)34-20(24,25)26/h5-10H,4H2,1-3H3 | ADHHRLQDGFEGCB-UHFFFAOYSA-N | CC[S](=O)C1=C(N=C2C=C(I)C(=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=CC=NC=C1SC(F)(F)F | C20H17F6IN4O2S2 | null | null | N-[3-(ethanesulfinyl)-7-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-(propan-2-yl)-3-[(trifluoromethyl)sulfanyl]pyridine-4-carboxamide | null | null | null |
InChI=1S/C23H19Cl2F6N3O3S3/c1-6-11-15(23(29,30)31)33-34(14-12(24)8-10(9-13(14)25)22(26,27)28)16(11)32-20(36)37-17(18(38)39-7-2)40-19(35)21(3,4)5/h1,8-9,17H,7H2,2-5H3,(H,32,36) | ADHKQIYCRWUFPI-UHFFFAOYSA-N | CCSC(=S)C(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)SC(=O)C(C)(C)C | C23H19Cl2F6N3O3S3 | null | null | ethyl 2-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-[(2,2-dimethylpropanoyl)sulfanyl]ethanedithioate | null | null | null |
InChI=1S/C20H27N3Si/c1-14-12-17-19(18(13-14)24(5,6)7)21-22-23(17)16-10-8-15(9-11-16)20(2,3)4/h8-13H,1-7H3 | ADHNZCLCKOPUAJ-UHFFFAOYSA-N | CC1=CC(=C2N=NN(C2=C1)C1=CC=C(C=C1)C(C)(C)C)[Si](C)(C)C | C20H27N3Si | CC1=CC2=C(C(=C1)[Si](C)(C)C)N=NN2C3=CC=C(C=C3)C(C)(C)C | [1-(4-tert-butylphenyl)-6-methylbenzotriazol-4-yl]-trimethylsilane | 1-(4-tert-butylphenyl)-6-methyl-4-(trimethylsilyl)-1H-1,2,3-benzotriazole | {"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000315","CHEMONTID:0003196","CHEMONTID:0004144","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0003315","intermediateNodes":["CHEMONTID:0002183"],"kingdom":"CHEMONTID:0000000","molecula... | null | null |
InChI=1S/C23H21N5O6/c1-14-9-18(30-3)19(10-17(14)34-23(28-31-4)22(29)25-2)33-21-11-20(26-13-27-21)32-16-8-6-5-7-15(16)12-24/h5-11,13H,1-4H3,(H,25,29)/b28-23+ | ADHOXOGFWVXKOL-WEMUOSSPSA-N | CNC(=O)C(\OC1=CC(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)=C(OC)C=C1C)=N/OC | C23H21N5O6 | CNC(=O)C(OC1=CC(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)=C(OC)C=C1C)=NOC | null | (E)-(5-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}-4-methoxy-2-methylphenyl N-methoxy-1-(methylcarbamoyl)methanimidate) | null | null | null |
InChI=1S/C22H26N2O6/c1-10-11(2)13(4)17-16(12(10)3)19(27)23(20(17)28)14-8-9-15(25)24(18(14)26)21(29)30-22(5,6)7/h14H,8-9H2,1-7H3 | ADHRECVCGWMCFN-UHFFFAOYSA-N | CC1=C2C(=O)N(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C(=O)C2=C(C)C(C)=C1C | C22H26N2O6 | CC1=C(C2=C(C(=C1C)C)C(=O)N(C2=O)C3CCC(=O)N(C3=O)C(=O)OC(C)(C)C)C | tert-butyl 2,6-dioxo-3-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)piperidine-1-carboxylate | tert-butyl 2,6-dioxo-3-(4,5,6,7-tetramethyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-1-carboxylate | {"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0002411","CHEMONTID:0000127","CHEMONTID:0001582","CHEMONTID:0000164","CHEMONTID:0001658","CHEMONTID:0002448","CHEMONTID:0003033","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"... | {"de":1,"ep":4,"fi":1,"jp":2,"no":2,"us":2} | null |
InChI=1S/C10H10BrF3N2O2S/c1-3-7-6-15-9(16(7)2)8(11)19(17,18)5-4-10(12,13)14/h1,6,8H,4-5H2,2H3 | ADHSVHJXVLBYNT-UHFFFAOYSA-N | CN1C(=CN=C1C(Br)[S](=O)(=O)CCC(F)(F)F)C#C | C10H10BrF3N2O2S | CN1C(=CN=C1C(Br)S(=O)(=O)CCC(F)(F)F)C#C | null | 2-[bromo(3,3,3-trifluoropropanesulfonyl)methyl]-5-ethynyl-1-methyl-1H-imidazole | null | null | null |
InChI=1S/C22H20ClN11O/c1-32(2)22-26-7-8-33(22)12-4-6-17(16(23)10-12)28-21(35)18-11-27-31-34(18)13-3-5-14-15(9-13)20(25)30-29-19(14)24/h3-11H,1-2H3,(H2,24,29)(H2,25,30)(H,28,35) | ADHTZPVLDKRXRO-UHFFFAOYSA-N | CN(C)C1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=CN=NN2C2=CC3=C(C=C2)C(N)=NN=C3N)C=C1 | C22H20ClN11O | null | null | N-{2-chloro-4-[2-(dimethylamino)-1H-imidazol-1-yl]phenyl}-1-(1,4-diaminophthalazin-6-yl)-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C83H141N17O18S2/c1-40(2)29-56(89-71(105)55(27-28-120-22)88-79(113)65(46(13)14)98-77(111)61(34-45(11)12)95-80(114)66(47(15)16)99-82(116)68(49(19)20)100-81(115)67(48(17)18)97-69(103)53(84)39-119)72(106)90-57(30-41(3)4)73(107)91-58(31-42(5)6)74(108)92-60(33-44(9)10)76(110)96-63(38-101)78(112)93-59(32-43(7)8)75(10... | ADIDHSOGPGKESH-AZCITQMRSA-N | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](C)C(O)=O | C83H141N17O18S2 | null | null | null | null | null | null |
InChI=1S/C47H37NSSi/c1-47(2)39-19-10-7-15-33(39)34-26-24-30(28-40(34)47)48(31-25-27-36-35-16-8-11-21-42(35)49-43(36)29-31)41-20-13-23-45-46(41)38-18-6-5-14-32(38)37-17-9-12-22-44(37)50(45,3)4/h5-29H,1-4H3 | ADIGFDVFXAWKQT-UHFFFAOYSA-N | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=C2C3=CC=CC=C3C3=CC=CC=C3[Si](C)(C)C2=CC=C1 | C47H37NSSi | CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=C2C3=CC=CC=C3C3=CC=CC=C3[Si](C)(C)C2=CC=C1 | null | N-(9,9-dimethyl-9H-fluoren-2-yl)-14,14-dimethyl-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-14-silatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-9-amine | null | null | null |
InChI=1S/C62H90N18O23/c1-27(2)48(79-54(95)37(11-8-18-67-62(65)66)73-56(97)40(75-52(93)35(63)21-44(64)85)20-32-23-68-36-10-7-6-9-34(32)36)59(100)76-41(22-47(89)90)57(98)77-43(26-82)58(99)71-28(3)50(91)70-29(4)51(92)80-49(30(5)83)60(101)78-42(25-81)53(94)69-24-45(86)72-39(19-31-12-14-33(84)15-13-31)55(96)74-38(61(102)103... | ADIHCBZFQCPJEJ-FTHDVOCMSA-N | CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O | C62H90N18O23 | null | null | (2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]propanamido]propanamido]-3-hydroxybutanamido]-3-hydroxypropanamido... | null | null | null |
InChI=1S/C53H32N4O/c1-3-15-33(16-4-1)51-54-52(34-17-5-2-6-18-34)56-53(55-51)37-27-28-38-43(30-37)41-23-12-14-26-49(41)58-50-42-24-10-9-21-39(42)48(32-45(38)50)57-46-25-13-11-22-40(46)44-29-35-19-7-8-20-36(35)31-47(44)57/h1-32H | ADIKYWJHHCDQHV-UHFFFAOYSA-N | O1C2=CC=CC=C2C2=CC(=CC=C2C2=CC(N3C4=CC=CC=C4C4=CC5=CC=CC=C5C=C34)=C3C=CC=CC3=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | C53H32N4O | O1C2=CC=CC=C2C2=CC(=CC=C2C2=CC(N3C4=CC=CC=C4C4=CC5=CC=CC=C5C=C34)=C3C=CC=CC3=C12)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 2-(22-{5H-benzo[b]carbazol-5-yl}-14-oxapentacyclo[13.8.0.0²,⁷.0⁸,¹³.0¹⁶,²¹]tricosa-1(23),2,4,6,8,10,12,15,17,19,21-undecaen-5-yl)-4,6-diphenyl-1,3,5-triazine | null | null | null |
InChI=1S/C13H15Cl2N3O/c1-16(11-5-9(14)4-10(15)6-11)8-12-7-13(19)18(3)17(12)2/h4-7H,8H2,1-3H3 | ADIOBYUCFNXBJB-UHFFFAOYSA-N | CN(CC1=CC(=O)N(C)N1C)C1=CC(Cl)=CC(Cl)=C1 | C13H15Cl2N3O | CN(Cc1cc(=O)n(C)n1C)c1cc(Cl)cc(Cl)c1 | 5-[(3,5-dichloro-N-methylanilino)methyl]-1,2-dimethylpyrazol-3-one | 5-{[(3,5-dichlorophenyl)(methyl)amino]methyl}-1,2-dimethyl-2,3-dihydro-1H-pyrazol-3-one | {"intermediateNodes":["CHEMONTID:0001099"],"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0000205","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003... | {"us":3} | null |
InChI=1S/C14H10BrFO2/c1-18-10-7-5-9(6-8-10)14(17)11-3-2-4-12(15)13(11)16/h2-8H,1H3 | ADIPAQVBVBKTKI-UHFFFAOYSA-N | COC1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)Br)F | C14H10BrFO2 | COC1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)Br)F | (3-bromo-2-fluorophenyl)-(4-methoxyphenyl)methanone | (3-bromo-2-fluorophenyl)(4-methoxyphenyl)methanone | null | {"ca":1,"ep":2,"jp":2,"tw":1,"us":3,"wo":1} | null |
InChI=1S/C23H16S/c1-15-5-11-19(12-6-15)24-21-14-10-18-8-7-16-3-2-4-17-9-13-20(21)23(18)22(16)17/h2-14H,1H3 | ADITVKRZIDRBKH-UHFFFAOYSA-N | CC1=CC=C(C=C1)SC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2 | C23H16S | CC1=CC=C(C=C1)SC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2 | 1-(4-methylphenyl)sulfanylpyrene | 1-[(4-methylphenyl)sulfanyl]pyrene | null | null | null |
InChI=1S/C20H14N3.2C16H10N3.Ir/c1-12-9-10-14-18-15(6-5-11-21-18)20-22-16-7-3-4-8-17(16)23(20)19(14)13(12)2;2*17-10-13-6-8-16(9-7-13)19-12-15(11-18-19)14-4-2-1-3-5-14;/h3-5,7-11H,1-2H3;2*1-8,11-12H;/q3*-1;+3 | ADIVBZZKHWKQRL-UHFFFAOYSA-N | [Ir+3]12345[C-]6=CC(=CC=C6N6C=C(C=[N]16)C1=CC=CC=C1)C#N.CC1=CC=C6C7=C(C8=[N]2C2=CC=CC=C2N8C6=C1C)[C-]3=CC=N7.N#CC1=CC=C(N2C=C(C=[N]42)C2=CC=CC=C2)[C-]5=C1 | C52H34IrN9 | null | null | null | null | null | null |
InChI=1S/C27H30F4N6O2/c1-16(2)11-12-36-24(17(3)4)14-22(32-36)18-9-10-25(20(13-18)27(29,30)31)39-15-19-21(28)7-6-8-23(19)37-26(38)35(5)33-34-37/h6-10,13-14,16-17H,11-12,15H2,1-5H3 | ADJBYDBHBHUORW-UHFFFAOYSA-N | CC(C)CCN1N=C(C=C1C(C)C)C1=CC(=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1)C(F)(F)F | C27H30F4N6O2 | null | null | 1-[3-fluoro-2-({4-[1-(3-methylbutyl)-5-(propan-2-yl)-1H-pyrazol-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C32H28ClF3O3/c1-3-24-27(19-9-7-8-10-19)28(20-11-5-4-6-12-20)31(21-13-15-22(16-14-21)32(34,35)36)30(24,37)29-25(38-2)17-23(33)18-26(29)39-31/h1,4-6,11-19,24,27-28,37H,7-10H2,2H3/t24-,27-,28+,30+,31-/m0/s1 | ADJCCCGIJNBETC-FKEZMNINSA-N | COC1=C2C(O[C@]3([C@@H]([C@@H](C4CCCC4)[C@H](C#C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=CC(Cl)=C1 | C32H28ClF3O3 | COC1=C2C(OC3(C(C(C4CCCC4)C(C#C)C23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)(F)F)=CC(Cl)=C1 | null | (2R,3R,4S,5S,6R)-10-chloro-4-cyclopentyl-3-ethynyl-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-2-ol | null | null | null |
InChI=1S/C27H40O7/c1-16-17-8-9-25(5)18(14-21(29)34-24(2,3)4)22(23(30)31-7)19(28)15-20(25)26(17,6)10-11-27(16)32-12-13-33-27/h8,16,18,20,22H,9-15H2,1-7H3/t16-,18-,20-,22?,25-,26-/m0/s1 | ADJCRVJSZJZGNG-IDAQIDDUSA-N | [H][C@]12CC(=O)C([C@H](CC(=O)OC(C)(C)C)[C@]1(C)CC=C1[C@H](C)C3(CC[C@]21C)OCCO3)C(=O)OC | C27H40O7 | [H]C12CC(=O)C(C(CC(=O)OC(C)(C)C)C1(C)CC=C1C(C)C3(CCC21C)OCCO3)C(=O)OC | null | methyl (1'S,4'aR,4'bS,8'S,8'aS)-8'-[2-(tert-butoxy)-2-oxoethyl]-1',4'a,8'a-trimethyl-6'-oxo-3',4',4'a,4'b,5',6',7',8',8'a,9'-decahydro-1'H-spiro[1,3-dioxolane-2,2'-phenanthrene]-7'-carboxylate | null | null | null |
InChI=1S/C18H15N3O4S/c1-24-14-7-5-12(6-8-14)15-11-26-18(20-15)21-16(22)17(23)25-10-13-4-2-3-9-19-13/h2-9,11H,10H2,1H3,(H,20,21,22) | ADJGNBDZBGKTKQ-UHFFFAOYSA-N | COC1=CC=C(C=C1)C1=CSC(NC(=O)C(=O)OCC2=CC=CC=N2)=N1 | C18H15N3O4S | null | null | (pyridin-2-yl)methyl {[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl}formate | null | null | null |
InChI=1S/C22H16F7N5O3S/c1-3-36-19-30-17(18(38-19)22(27,28)29)11-7-8-16(13(9-11)21(24,25)26)37-10-12-14(23)5-4-6-15(12)34-20(35)33(2)31-32-34/h4-9H,3,10H2,1-2H3 | ADJIDEPKYZQTNV-UHFFFAOYSA-N | CCOC1=NC(=C(S1)C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1)C(F)(F)F | C22H16F7N5O3S | null | null | 1-[2-({4-[2-ethoxy-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C44H62N10O12/c1-26(44(65)66)49-36(57)23-47-39(60)32(21-27-9-3-2-4-10-27)51-42(63)34(25-55)53-43(64)35-13-8-20-54(35)37(58)24-48-38(59)31(11-5-6-18-45)50-41(62)33(22-28-14-16-29(56)17-15-28)52-40(61)30-12-7-19-46-30/h2-4,9-10,14-17,26,30-35,46,55-56H,5-8,11-13,18-25,45H2,1H3,(H,47,60)(H,48,59)(H,49,57)(H,50,62)... | ADJIGODHWUMRIK-OLPQHFNPSA-N | C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1)C(O)=O | C44H62N10O12 | null | null | (2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-6-amino-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-phenylpropanamido]acetamido}propanoic acid | null | null | null |
InChI=1S/C16H18N2O6/c1-11-7-18(16(22)17-14(11)20)10-24-13(8-19)9-23-15(21)12-5-3-2-4-6-12/h2-7,13,19H,8-10H2,1H3,(H,17,20,22) | ADJKSKNIARSACC-UHFFFAOYSA-N | CC1=CN(COC(CO)COC(=O)C2=CC=CC=C2)C(=O)NC1=O | C16H18N2O6 | null | null | 3-hydroxy-2-[(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methoxy]propyl benzoate | null | null | null |
InChI=1S/Cu.3H3N.H3O3P/c;;;;1-4(2)3/h;3*1H3;4H,(H2,1,2,3) | ADJWADZYXHBFFW-UHFFFAOYSA-N | [Cu].N.N.N.O[PH](O)=O | CuH12N3O3P | null | null | phosphonic acid triamine copper | null | null | null |
InChI=1S/C52H32N4/c1-4-17-33(18-5-1)36-23-10-11-25-39(36)50-53-49(34-19-6-2-7-20-34)54-51(55-50)41-28-16-31-44-46(41)40-27-14-30-43-48(40)56(44)45-32-15-26-38-37-24-12-13-29-42(37)52(43,47(38)45)35-21-8-3-9-22-35/h1-32H | ADJWZGXBUZGKLA-UHFFFAOYSA-N | C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=C2C(=CC=C1)N1C3=C2C=CC=C3C2(C3=CC=CC=C3C3=C2C1=CC=C3)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1 | C52H32N4 | null | null | 7-(4-{[1,1'-biphenyl]-2-yl}-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-2-azaheptacyclo[12.10.1.1²,⁹.0³,⁸.0¹⁵,²⁰.0²¹,²⁵.0¹³,²⁶]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene | null | null | null |
InChI=1S/C26H29IN6O3/c1-4-7-17-8-6-9-22(33-26(34)31(3)29-30-33)21(17)15-36-23-13-12-19(14-20(23)18-10-11-18)32-16-28-25(24(32)27)35-5-2/h6,8-9,12-14,16,18H,4-5,7,10-11,15H2,1-3H3 | ADJXACWOQGEWPL-UHFFFAOYSA-N | CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)N1C=NC(OCC)=C1I)C1CC1 | C26H29IN6O3 | null | null | 1-(2-{[2-cyclopropyl-4-(4-ethoxy-5-iodo-1H-imidazol-1-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C14H26O2/c1-8(2)11(15)10-9-6-7-14(5,12(10)16)13(9,3)4/h8-12,15-16H,6-7H2,1-5H3 | ADJXNZFXRJIQOT-UHFFFAOYSA-N | CC(C)C(C1C2CCC(C1O)(C2(C)C)C)O | C14H26O2 | CC(C)C(C1C2CCC(C1O)(C2(C)C)C)O | 3-(1-hydroxy-2-methylpropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol | 3-(1-hydroxy-2-methylpropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol | null | {"us":6} | null |
InChI=1S/C14H12BrFN2O/c1-4-7-19-14-12(13(15)17-18(14)3)10-6-5-9(2)8-11(10)16/h1,5-6,8H,7H2,2-3H3 | ADKALRFJDIMOIX-UHFFFAOYSA-N | CN1N=C(Br)C(=C1OCC#C)C1=C(F)C=C(C)C=C1 | C14H12BrFN2O | null | null | 3-bromo-4-(2-fluoro-4-methylphenyl)-1-methyl-5-(prop-2-yn-1-yloxy)-1H-pyrazole | null | null | null |
InChI=1S/C27H18F7N3O2S/c1-14(23-12-40-13-35-23)36-24(38)19-8-7-18(16-4-2-3-5-17(16)19)22-11-25(39-37-22,27(32,33)34)15-6-9-21(28)20(10-15)26(29,30)31/h2-10,12-14H,11H2,1H3,(H,36,38)/t14?,25-/m0/s1 | ADKAPXLGQZBZSI-CCKNNCGLSA-N | CC(NC(=O)C1=CC=C(C2=NO[C@@](C2)(C2=CC(=C(F)C=C2)C(F)(F)F)C(F)(F)F)C2=C1C=CC=C2)C1=CSC=N1 | C27H18F7N3O2S | null | null | 4-[(5S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[1-(1,3-thiazol-4-yl)ethyl]naphthalene-1-carboxamide | null | null | null |
InChI=1S/C17H18Cl2N2/c18-15-7-6-13(8-16(15)19)14-10-21(11-17(14)20)9-12-4-2-1-3-5-12/h1-8,14,17H,9-11,20H2/t14-,17-/m0/s1 | ADKBAMYNQIJAOF-GCMOIQJASA-N | N[C@H]1CN(CC2=CC=CC=C2)C[C@H]1C1=CC(Cl)=C(Cl)C=C1 | C17H18Cl2N2 | null | null | (3R,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-amine | null | null | null |
InChI=1S/C19H15F3N8O3S/c1-2-34(32,33)15-14(24-12-4-3-11(9-29(12)15)26-18(10-23)6-7-18)28-8-5-13-25-16(19(20,21)22)27-30(13)17(28)31/h3-5,8-9,26H,2,6-7H2,1H3 | ADKJDEVJXXFIAV-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=CC(NC3(CC3)C#N)=CN12)N1C=CC2=NC(=NN2C1=O)C(F)(F)F | C19H15F3N8O3S | null | null | 1-{[3-(ethanesulfonyl)-2-[5-oxo-2-(trifluoromethyl)-5H,6H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl]imidazo[1,2-a]pyridin-6-yl]amino}cyclopropane-1-carbonitrile | null | null | null |
InChI=1S/C46H39N3/c1-45(2,3)34-26-23-30(24-27-34)36-21-14-22-39-41(36)38-28-25-33(29-40(38)46(39,4)5)35-19-12-13-20-37(35)44-48-42(31-15-8-6-9-16-31)47-43(49-44)32-17-10-7-11-18-32/h6-29H,1-5H3 | ADKJSEZFNLGPNS-UHFFFAOYSA-N | CC(C)(C)C1=CC=C(C=C1)C1=C2C3=CC=C(C=C3C(C)(C)C2=CC=C1)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | C46H39N3 | CC(C)(C)C1=CC=C(C=C1)C1=C2C3=CC=C(C=C3C(C)(C)C2=CC=C1)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1 | null | 2-{2-[5-(4-tert-butylphenyl)-9,9-dimethyl-9H-fluoren-2-yl]phenyl}-4,6-diphenyl-1,3,5-triazine | null | null | null |
InChI=1S/C21H15Cl2N3O5/c1-30-20(16-4-2-3-5-17(16)22)25-21(27)24-13-6-11-19(18(23)12-13)31-15-9-7-14(8-10-15)26(28)29/h2-12H,1H3,(H,24,27) | ADKKKLDVCPDRGC-UHFFFAOYSA-N | COC(=NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])Cl)C3=CC=CC=C3Cl | C21H15Cl2N3O5 | COC(=NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])Cl)C3=CC=CC=C3Cl | methyl 2-chloro-N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate | 3-[3-chloro-4-(4-nitrophenoxy)phenyl]-1-[(2-chlorophenyl)(methoxy)methylidene]urea | null | {"ca":1,"us":1} | null |
InChI=1S/C24H22N4/c1-15-12-21(16-10-11-16)26-22(13-15)24-27-20-9-5-4-8-19(20)23(28-24)18-7-3-2-6-17(18)14-25/h2-3,6-7,12-13,16H,4-5,8-11H2,1H3 | ADKNLPBSOJKVBK-UHFFFAOYSA-N | CC1=CC(=NC(=C1)C1=NC(=C2CCCCC2=N1)C1=C(C=CC=C1)C#N)C1CC1 | C24H22N4 | null | null | 2-[2-(6-cyclopropyl-4-methylpyridin-2-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile | null | null | null |
InChI=1S/C54H31N5O/c1-2-15-34(16-3-1)51-56-52(44-31-35-17-6-7-18-36(35)39-21-10-11-22-40(39)44)58-54(57-51)59-46-24-12-23-41(48(46)42-27-25-33-14-5-9-20-38(33)50(42)59)45-29-28-43-49-37-19-8-4-13-32(37)26-30-47(49)60-53(43)55-45/h1-31H | ADKREWIZNDFGRM-UHFFFAOYSA-N | O1C2=C(C3=CC=C(N=C13)C1=C3C(=CC=C1)N(C1=C4C=CC=CC4=CC=C31)C1=NC(=NC(=N1)C1=C3C=CC=CC3=C3C=CC=CC3=C1)C1=CC=CC=C1)C1=CC=CC=C1C=C2 | C54H31N5O | O1C2=C(C3=CC=C(N=C13)C1=C3C(=CC=C1)N(C1=C4C=CC=CC4=CC=C31)C1=NC(=NC(=N1)C1=C3C=CC=CC3=C3C=CC=CC3=C1)C1=CC=CC=C1)C1=CC=CC=C1C=C2 | null | 14-{11-[4-(phenanthren-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-11H-benzo[a]carbazol-7-yl}-11-oxa-13-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaene | null | null | null |
InChI=1S/C26H38O2Si/c1-8-17-15-21-18(16-23(17)28-29(6,7)25(2,3)4)9-10-20-19(21)13-14-26(5)22(20)11-12-24(26)27/h11-12,15-16,19-20,22H,8-10,13-14H2,1-7H3/t19-,20+,22-,26-/m0/s1 | ADKRQJJCPIKWFJ-JCISHKRCSA-N | [H][C@@]12C=CC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(CC)=C(O[Si](C)(C)C(C)(C)C)C=C3CC[C@@]21[H] | C26H38O2Si | null | null | (3aS,3bR,9bS,11aS)-7-[(tert-butyldimethylsilyl)oxy]-8-ethyl-11a-methyl-1H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one | null | null | null |
InChI=1S/C18H16F3N5O/c1-11(2)13-10-15(24-12-6-8-22-14(9-12)18(19,20)21)25-26(17(13)27)16-5-3-4-7-23-16/h3-11H,1-2H3,(H,22,24,25) | ADKVLTSDCMFOIV-UHFFFAOYSA-N | CC(C)C1=CC(NC2=CC=NC(=C2)C(F)(F)F)=NN(C2=CC=CC=N2)C1=O | C18H16F3N5O | null | null | 4-(propan-2-yl)-2-(pyridin-2-yl)-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-2,3-dihydropyridazin-3-one | null | null | null |
InChI=1S/C20H20N8S.ClH/c1-26-19(4-7-23-26)29-18-8-14(12-28-20(18)15(9-21)10-25-28)16-11-24-27(13-16)17-2-5-22-6-3-17;/h4,7-8,10-13,17,22H,2-3,5-6H2,1H3;1H | ADKYBVHZDYGVJW-UHFFFAOYSA-N | Cl.CN1N=CC=C1SC1=CC(=CN2N=CC(C#N)=C12)C1=CN(N=C1)C1CCNCC1 | C20H21ClN8S | null | null | 4-[(1-methyl-1H-pyrazol-5-yl)sulfanyl]-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile hydrochloride | null | null | null |
InChI=1S/C12H17NO4S2/c1-2-18-12(10-6-3-4-7-11(10)14)13-8-5-9-19(15,16)17/h3-4,6-7,14H,2,5,8-9H2,1H3,(H,15,16,17) | ADLAKMNMPUXBFE-UHFFFAOYSA-N | CCSC(=NCCC[S](O)(=O)=O)C1=C(O)C=CC=C1 | C12H17NO4S2 | null | null | 3-{[(ethylsulfanyl)(2-hydroxyphenyl)methylidene]amino}propane-1-sulfonic acid | null | null | null |
InChI=1S/C35H45FN4O5S2/c1-3-40(35(41)26-28-12-14-32(15-13-28)46(2,42)43)31-16-19-37(20-17-31)21-18-34(29-8-7-9-30(36)27-29)38-22-24-39(25-23-38)47(44,45)33-10-5-4-6-11-33/h4-15,27,31,34H,3,16-26H2,1-2H3 | ADLBJOBFTAVABV-UHFFFAOYSA-N | CCN(C1CCN(CCC(N2CCN(CC2)[S](=O)(=O)C2=CC=CC=C2)C2=CC(F)=CC=C2)CC1)C(=O)CC1=CC=C(C=C1)[S](C)(=O)=O | C35H45FN4O5S2 | CCN(C1CCN(CCC(N2CCN(CC2)S(=O)(=O)C2=CC=CC=C2)C2=CC(F)=CC=C2)CC1)C(=O)CC1=CC=C(C=C1)S(C)(=O)=O | null | N-(1-{3-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)propyl}piperidin-4-yl)-N-ethyl-2-(4-methanesulfonylphenyl)acetamide | null | null | null |
InChI=1S/C19H23ClFN5S/c1-3-5-10-22-17-15-11-23-26(18(15)25-19(24-17)27-4-2)12-16(20)13-6-8-14(21)9-7-13/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,22,24,25) | ADLDKOODDRNXDH-UHFFFAOYSA-N | CCCCNC1=C2C=NN(CC(Cl)C3=CC=C(F)C=C3)C2=NC(SCC)=N1 | C19H23ClFN5S | null | null | N-butyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-(ethylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | null | null | null |
InChI=1S/C19H19N3O2/c1-19(2)13-15(20-17-5-3-4-6-18(17)21-19)10-7-14-8-11-16(12-9-14)22(23)24/h3-12,21H,13H2,1-2H3/b10-7+ | ADLFVXNAAWSXHD-JXMROGBWSA-N | CC1(C)CC(\C=C\C2=CC=C(C=C2)[N](=O)=O)=NC2=CC=CC=C2N1 | C19H19N3O2 | CC1(C)CC(C=CC2=CC=C(C=C2)N(=O)=O)=NC2=CC=CC=C2N1 | null | 2,2-dimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydro-1H-1,5-benzodiazepine | null | null | null |
InChI=1S/C27H27NO2/c1-26(2)22-13-6-7-14-24(22)28-27(26)21-12-5-4-10-19(21)17-23(27)25(29)16-18-9-8-11-20(15-18)30-3/h4-15,23,28H,16-17H2,1-3H3 | ADLJKHZLWCECEX-UHFFFAOYSA-N | COC1=CC=CC(CC(=O)C2CC3=CC=CC=C3C22NC3=CC=CC=C3C2(C)C)=C1 | C27H27NO2 | COC1=CC=CC(CC(=O)C2CC3=CC=CC=C3C22NC3=CC=CC=C3C2(C)C)=C1 | null | 1-{3',3'-dimethyl-1',2,3,3'-tetrahydrospiro[indene-1,2'-indol]-2-yl}-2-(3-methoxyphenyl)ethan-1-one | null | null | null |
InChI=1S/C18H18F2N6O4S/c1-2-31(28,29)16-14(23-11-7-10(21)3-6-24(11)16)26-15(27)13-22-8-12(30-17(19)20)25(13)9-18(26)4-5-18/h3,6-8,17H,2,4-5,9,21H2,1H3 | ADLKUAHUGNIBSO-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=C2C=C(N)C=CN12)N1C(=O)C2=NC=C(OC(F)F)N2CC11CC1 | C18H18F2N6O4S | null | null | 7'-[7-amino-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-3'-(difluoromethoxy)-7',8'-dihydro-5'H-spiro[cyclopropane-1,6'-imidazo[1,2-a]pyrazin]-8'-one | null | null | null |
InChI=1S/C30H16FN2O.2C12H10N.Ir/c31-26-14-13-24-23-7-4-8-25(29(23)34-30(24)28(26)21-5-2-1-3-6-21)27-17-22(15-16-33-27)20-11-9-19(18-32)10-12-20;2*1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h1-7,9-17H;2*2-5,7-9H,1H3;/q3*-1;+3/i15D;;; | ADLLIOQPVFQUIY-AJEBYFETSA-N | C1=[C-]2C(=C3C(C4=CC=C(C(=C4O3)C3=CC=CC=C3)F)=C1)C1=CC(=C(C=[N]1[Ir+3]2123[C-]4=CC=CC=C4C4=CC(C)=CC=[N]14)[2H])C1=CC=C(C#N)C=C1.C1=[N]2C(=CC(C)=C1)C1=CC=CC=[C-]31 | C54H36FIrN4O | null | null | null | null | null | null |
InChI=1S/C18H18N4O3/c1-12-17(23)15(11-19)16-7-8-20-22(16)18(12)21-13-3-5-14(6-4-13)25-10-9-24-2/h3-8,21,23H,9-10H2,1-2H3 | ADLNXKSMVQHZBX-UHFFFAOYSA-N | COCCOC1=CC=C(NC2=C(C)C(O)=C(C#N)C3=CC=NN23)C=C1 | C18H18N4O3 | null | null | 5-hydroxy-7-{[4-(2-methoxyethoxy)phenyl]amino}-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile | null | {"in":1,"ep":1,"us":1} | null |
InChI=1S/C36H29N2.2C17H15N2.Ir/c1-3-11-24(12-4-1)26-21-29-32-27(25-13-5-2-6-14-25)15-9-16-28(32)34-37-23-31-36-18-8-7-17-35(36,19-10-20-36)30(22-26)33(29)38(31)34;2*1-14-7-6-8-15(2)17(14)19-12-11-18(13-19)16-9-4-3-5-10-16;/h1-6,9,11-15,21-23H,7-8,10,17-20H2;2*3-9,11-12H,1-2H3;/q-1;2*-3;+7 | ADLPBGQSRBHAAA-UHFFFAOYSA-N | C1=C(C)C(=C(C)C=C1)N1[C--]2=[Ir+7]34(=[C--]5N(C=CN5C5=C(C)C=CC=C5C)C5=CC=CC=[C-]35)([N]3=C5N6C7=C(C89CCCCC8(CCC9)C6=C3)C=C(C3=CC=CC=C3)C=C7C3=C5[C-]4=CC=C3C3=CC=CC=C3)[C-]3=CC=CC=C3N2C=C1 | C70H59IrN6 | null | null | 5',5''-bis(2,6-dimethylphenyl)-9,17-diphenyl-4λ⁵-spiro[4λ⁵,13-diaza-5-iridoctacyclo[18.4.3.0¹,²⁰.0²,¹³.0⁴,¹².0⁶,¹¹.0¹⁰,¹⁵.0¹⁴,¹⁹]heptacosane-5,7':5,7''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1'(12'),1''(12''),2,3',3'',4(12),5(6'),5(6''),6,8,8',8'',10,10',10'',14(19),15,17-octadecaene-5,5,5,5,5,5,5-heptaki... | null | null | null |
InChI=1S/C8H14ClFOS/c1-3-5-6-12-8(7(9)10)11-4-2/h3-6H2,1-2H3 | ADLZRHADBVJLIR-UHFFFAOYSA-N | CCCCSC(OCC)=C(F)Cl | C8H14ClFOS | null | null | 1-(butylsulfanyl)-2-chloro-1-ethoxy-2-fluoroethene | null | null | null |
InChI=1S/C19H15N5O3/c1-12(25)14-5-9-16(10-6-14)27-19-23-17(22-18(24-19)26-2)21-15-7-3-13(11-20)4-8-15/h3-10H,1-2H3,(H,21,22,23,24) | ADMHLSLCOQZBKG-UHFFFAOYSA-N | COC1=NC(NC2=CC=C(C=C2)C#N)=NC(OC2=CC=C(C=C2)C(C)=O)=N1 | C19H15N5O3 | COC1=NC(NC2=CC=C(C=C2)C#N)=NC(OC2=CC=C(C=C2)C(C)=O)=N1 | null | 4-{[4-(4-acetylphenoxy)-6-methoxy-1,3,5-triazin-2-yl]amino}benzonitrile | null | null | null |
InChI=1S/C20H22O4/c1-7-9-19(21,17-11-13(3)15(5)23-17)20(22,10-8-2)18-12-14(4)16(6)24-18/h1-2,11-12,21-22H,9-10H2,3-6H3/t19-,20+ | ADMJMECGBBEPEO-BGYRXZFFSA-N | CC1=C(C)C=C(O1)[C@@](O)(CC#C)[C@@](O)(CC#C)C1=CC(C)=C(C)O1 | C20H22O4 | null | null | (4R,5S)-4,5-bis(4,5-dimethylfuran-2-yl)octa-1,7-diyne-4,5-diol | null | null | null |
InChI=1S/C24H27Cl2N2O3P/c1-2-31-32(30,21-12-17(25)11-18(26)13-21)27-19-5-6-22-16(10-19)4-7-23(29)28(22)20-14-24(15-20)8-3-9-24/h5-6,10-13,20H,2-4,7-9,14-15H2,1H3,(H,27,30) | ADMJZGYJYFSFPM-UHFFFAOYSA-N | CCO[P](=O)(NC1=CC=C2N(C3CC4(CCC4)C3)C(=O)CCC2=C1)C1=CC(Cl)=CC(Cl)=C1 | C24H27Cl2N2O3P | null | null | 6-{[(3,5-dichlorophenyl)(ethoxy)phosphoryl]amino}-1-{spiro[3.3]heptan-2-yl}-1,2,3,4-tetrahydroquinolin-2-one | null | null | null |
InChI=1S/C27H39NO/c1-7-23-19(3)28-24(8-2)25(21-14-16-22(17-15-21)27(4,5)6)26(23)29-18-20-12-10-9-11-13-20/h9-13,21-22H,7-8,14-18H2,1-6H3 | ADMKFESRQSEQOW-UHFFFAOYSA-N | CCC1=C(C2CCC(CC2)C(C)(C)C)C(OCC2=CC=CC=C2)=C(CC)C(C)=N1 | C27H39NO | CCC1=C(C2CCC(CC2)C(C)(C)C)C(OCC2=CC=CC=C2)=C(CC)C(C)=N1 | null | 4-(benzyloxy)-3-(4-tert-butylcyclohexyl)-2,5-diethyl-6-methylpyridine | null | null | null |
InChI=1S/C22H24FN3O.2ClH/c1-3-25-10-12-26(13-11-25)22-20-15-18(23)7-4-17(20)14-21(24-22)16-5-8-19(27-2)9-6-16;;/h4-9,14-15H,3,10-13H2,1-2H3;2*1H | ADMOBNUSARJSHP-UHFFFAOYSA-N | CCN1CCN(CC1)C2=C3C=C(C=CC3=CC(=N2)C4=CC=C(C=C4)OC)F.Cl.Cl | C22H26Cl2FN3O | CCN1CCN(CC1)C2=C3C=C(C=CC3=CC(=N2)C4=CC=C(C=C4)OC)F.Cl.Cl | 1-(4-ethylpiperazin-1-yl)-7-fluoro-3-(4-methoxyphenyl)isoquinoline;dihydrochloride | 1-(4-ethylpiperazin-1-yl)-7-fluoro-3-(4-methoxyphenyl)isoquinoline dihydrochloride | {"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0003359","CHEMONTID:0002566","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0000283","CHEMONTID:0003357","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:000413... | {"ep":3,"us":3} | null |
InChI=1S/C95H132N26O22/c1-5-52(4)78(91(140)117-69(43-54-20-10-7-11-21-54)86(135)115-70(45-56-47-106-60-23-13-12-22-59(56)60)87(136)108-62(25-15-39-104-94(98)99)80(129)110-64(32-35-74(96)124)81(130)112-66(93(142)143)34-37-76(126)127)120-82(131)63(26-16-40-105-95(100)101)109-89(138)72(49-122)118-90(139)73-27-17-41-121(73... | ADMQRMNWQDSJRT-ZTNXHHFESA-N | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@... | C95H132N26O22 | null | null | (2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]butanamido]-3-methylbutanoyl]pyrrolidi... | null | null | null |
InChI=1S/C23H25F2N7O2S/c1-15-13-17(21(24)25)28-32(15)14-20(34)31-11-9-30(10-12-31)19-7-8-26-23(27-19)29(2)22(35)16-5-3-4-6-18(16)33/h3-8,13,21,33H,9-12,14H2,1-2H3 | ADMVATHWCZQUAG-UHFFFAOYSA-N | CN(C(=S)C1=C(O)C=CC=C1)C1=NC=CC(=N1)N1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)F | C23H25F2N7O2S | CN(C(=S)C1=C(O)C=CC=C1)C1=NC=CC(=N1)N1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)F | null | N-[4-(4-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)pyrimidin-2-yl]-2-hydroxy-N-methylbenzene-1-carbothioamide | null | null | null |
InChI=1S/C24H28N2O5/c1-7-13-26-22(27)20(21(15(2)25-26)30-23(28)31-24(3,4)5)18-10-8-9-16-11-12-17(29-6)14-19(16)18/h8-12,14H,7,13H2,1-6H3 | ADMWHBXOCUGGRI-UHFFFAOYSA-N | CCCN1N=C(C)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=CC=CC2=C1C=C(OC)C=C2 | C24H28N2O5 | null | null | tert-butyl 5-(7-methoxynaphthalen-1-yl)-3-methyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl carbonate | null | null | null |
InChI=1S/C18H19N3O7S.Na/c1-18(2)11(16(25)26)21-14(24)10(15(21)29-18)20-12(22)9(19-13(23)17(27)28)8-6-4-3-5-7-8;/h3-7,9-11,15H,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28); | ADMWVOSCGKRHBJ-UHFFFAOYSA-N | [Na].CC1(C)SC2C(NC(=O)C(NC(=O)C(O)=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O | C18H19N3NaO7S | null | null | 6-[2-(carboxyformamido)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid sodium | null | null | null |
InChI=1S/C4HCl3F6O/c5-1(2(8,9)10)14-3(6,7)4(11,12)13/h1H | ADMYDKMHGCNSHA-UHFFFAOYSA-N | FC(F)(F)C(Cl)OC(Cl)(Cl)C(F)(F)F | C4HCl3F6O | null | null | 1,1-dichloro-1-(1-chloro-2,2,2-trifluoroethoxy)-2,2,2-trifluoroethane | null | null | null |
InChI=1S/C28H27NO4/c1-19(2)26(29-28(31)33-17-20-10-4-3-5-11-20)27(30)32-18-25-23-14-8-6-12-21(23)16-22-13-7-9-15-24(22)25/h3-16,19,26H,17-18H2,1-2H3,(H,29,31) | ADMZIXDZWRYBRZ-UHFFFAOYSA-N | CC(C)C(NC(=O)OCC1=CC=CC=C1)C(=O)OCC1=C2C=CC=CC2=CC2=C1C=CC=C2 | C28H27NO4 | null | null | (anthracen-9-yl)methyl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate | null | null | null |
InChI=1S/C20H21F2N7O/c1-4-13-9-24-29(10-13)17-6-5-14(26-16(17)8-23)7-12(2)25-20(30)15-11-28(3)27-18(15)19(21)22/h5-6,9-12,19H,4,7H2,1-3H3,(H,25,30) | ADNATFJPJWAPRS-UHFFFAOYSA-N | CCC1=CN(N=C1)C1=C(N=C(CC(C)NC(=O)C2=CN(C)N=C2C(F)F)C=C1)C#N | C20H21F2N7O | null | null | N-{1-[6-cyano-5-(4-ethyl-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide | null | null | null |
InChI=1S/C27H46N8O12/c1-12(2)10-17(27(46)47)34-26(45)18(11-36)35-25(44)15(5-8-20(30)38)32-22(41)13(3)31-24(43)16(6-9-21(39)40)33-23(42)14(28)4-7-19(29)37/h12-18,36H,4-11,28H2,1-3H3,(H2,29,37)(H2,30,38)(H,31,43)(H,32,41)(H,33,42)(H,34,45)(H,35,44)(H,39,40)(H,46,47)/t13-,14-,15-,16-,17-,18-/m0/s1 | ADNAWLXBRNZFGE-QQCJEOGWSA-N | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)C(O)=O | C27H46N8O12 | null | null | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carboxybutanamido]propanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-4-methylpentanoic acid | null | null | null |
InChI=1S/C22H16F4N8O3S/c1-32-21(35)34(31-30-32)17-4-2-3-14(13-5-6-13)15(17)11-37-20-16(23)10-33(29-20)19-18(38(36)22(24,25)26)7-12(8-27)9-28-19/h2-4,7,9-10,13H,5-6,11H2,1H3 | ADNGGHOTUQCNOL-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=NN(C=C2F)C2=C(C=C(C=N2)C#N)[S](=O)C(F)(F)F)C(=CC=C1)C1CC1 | C22H16F4N8O3S | null | null | 6-(3-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-fluoro-1H-pyrazol-1-yl)-5-trifluoromethanesulfinylpyridine-3-carbonitrile | null | null | null |
InChI=1S/C18H11F10NO2S/c1-9-6-29-7-12(32(30)8-14(19,20)21)13(9)15(16(22,23)17(15,24)25)10-3-2-4-11(5-10)31-18(26,27)28/h2-7H,8H2,1H3 | ADNJQIOFMKXHBY-UHFFFAOYSA-N | CC1=C(C(=CN=C1)[S](=O)CC(F)(F)F)C1(C2=CC(OC(F)(F)F)=CC=C2)C(F)(F)C1(F)F | C18H11F10NO2S | null | null | 3-methyl-4-{2,2,3,3-tetrafluoro-1-[3-(trifluoromethoxy)phenyl]cyclopropyl}-5-(2,2,2-trifluoroethanesulfinyl)pyridine | null | null | null |
InChI=1S/C13H20O2/c1-10(2)8-13-7-5-3-4-6-11(13)15-12(14)9-13/h4,6,10-11H,3,5,7-9H2,1-2H3/t11-,13+/m0/s1 | ADNJZBNCYSHPSZ-VEZULTJBSA-N | [H][C@@]12OC(=O)C[C@]1(CC(C)C)CCCC=C2 | C13H20O2 | null | null | (3aR,8aS)-3a-(2-methylpropyl)-2H,3H,3aH,4H,5H,6H,8aH-cyclohepta[b]furan-2-one | null | null | null |
InChI=1S/C37H39F4N9O/c38-30-21-23(29-17-8-7-10-25(29)22-49(26-12-3-1-4-13-26)27-14-5-2-6-15-27)18-19-31(30)43-35(51)32-33(37(39,40)41)45-48-50(32)28-16-9-11-24(20-28)34-44-36(42)47-46-34/h7-11,16-21,26-27H,1-6,12-15,22H2,(H,43,51)(H3,42,44,46,47) | ADNKSWVCIJKYDZ-UHFFFAOYSA-N | NC1=NN=C(N1)C1=CC=CC(=C1)N1N=NC(=C1C(=O)NC1=C(F)C=C(C=C1)C1=C(CN(C2CCCCC2)C2CCCCC2)C=CC=C1)C(F)(F)F | C37H39F4N9O | null | null | 1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-{2'-[(dicyclohexylamino)methyl]-3-fluoro-[1,1'-biphenyl]-4-yl}-4-(trifluoromethyl)-1H-1,2,3-triazole-5-carboxamide | null | null | null |
InChI=1S/C11H15N3OS/c16-11(10-3-1-2-4-12-10)13-9-14-5-7-15-8-6-14/h1-4H,5-9H2,(H,13,16) | ADNLAGXSKUPQSW-UHFFFAOYSA-N | C1COCCN1CNC(=S)C2=CC=CC=N2 | C11H15N3OS | C1COCCN1CNC(=S)C2=CC=CC=N2 | N-(morpholin-4-ylmethyl)pyridine-2-carbothioamide | N-[(morpholin-4-yl)methyl]pyridine-2-carbothioamide | {"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0000510","CHEMONTID:0004144","CHEMONTID:0001230","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001198","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000392","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul... | null | null |
InChI=1S/C25H31F3N6O5/c1-36-14-11-32(12-15-37-2)33(13-16-38-3)23-17-19(8-10-34(23)35)22-7-9-29-24(31-22)30-20-5-4-6-21(18-20)39-25(26,27)28/h4-10,17-18H,11-16H2,1-3H3,(H,29,30,31) | ADNMNLYDFCYMLF-UHFFFAOYSA-N | COCCN(CCOC)N(CCOC)C1=CC(=CC=[N]1=O)C1=NC(NC2=CC(OC(F)(F)F)=CC=C2)=NC=C1 | C25H31F3N6O5 | COCCN(CCOC)N(CCOC)C1=CC(=CC=N1=O)C1=NC(NC2=CC(OC(F)(F)F)=CC=C2)=NC=C1 | null | 4-(2-{[3-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-2-[1,2,2-tris(2-methoxyethyl)hydrazin-1-yl]-1λ⁵-pyridin-1-one | null | null | null |
InChI=1S/C19H23N5O5S/c1-4-7-28-14-8-15(30(26,27)23(2)3)18(21-10-14)24-13-22-16(9-17(24)25)29-12-19(11-20)5-6-19/h8-10,13H,4-7,12H2,1-3H3 | ADNNLZDICIJKBK-UHFFFAOYSA-N | CCCOC1=CC(=C(N=C1)N1C=NC(OCC2(CC2)C#N)=CC1=O)[S](=O)(=O)N(C)C | C19H23N5O5S | null | null | 2-{4-[(1-cyanocyclopropyl)methoxy]-6-oxo-1,6-dihydropyrimidin-1-yl}-N,N-dimethyl-5-propoxypyridine-3-sulfonamide | null | null | null |
InChI=1S/C21H21FN2O6/c1-13-5-3-8-16(18(13)22)19-23-10-17(20(26)24(19)11-29-12-28-2)21(27)30-15-7-4-6-14(25)9-15/h3,5,8-10H,4,6-7,11-12H2,1-2H3 | ADNPJGPOUAMFFL-UHFFFAOYSA-N | COCOCN1C(=O)C(=CN=C1C1=C(F)C(C)=CC=C1)C(=O)OC1=CC(=O)CCC1 | C21H21FN2O6 | null | null | 3-oxocyclohex-1-en-1-yl 2-(2-fluoro-3-methylphenyl)-1-[(methoxymethoxy)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate | null | null | null |
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-... | ADNPLDHMAVUMIW-JWXVGBJLSA-N | CC(C)C[C@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CCCN=C(N)N)N | C63H98N18O13S | CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N | (2R)-2-[[(2S)-1-[(2R)-6-amino-2-[[(2S)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo... | null | {"alternativeParents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004329","CHEMONTID:0004143","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001662","CHEMONTID:000037... | null | null |
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-... | ADNPLDHMAVUMIW-YFDOBPAISA-N | CSCC[C@H](N=C(O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCC(O)=N)N=C(O)[C@@H](CCC(O)=N)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CCCNC(N)=N)C(O)=N | C63H98N18O13S | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@H]4CCCN4C(=O)[C@H](N)CCCN=C(N)N)C(=O)N | (2R)-2-[[(2S)-1-[(2R)-6-amino-2-[[(2R)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo... | null | {"alternativeparents":["CHEMONTID:0000348","CHEMONTID:0004321","CHEMONTID:0004315","CHEMONTID:0004329","CHEMONTID:0004143","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001662","CHEMONTID:000037... | null | null |
InChI=1S/C41H46N2O3/c1-26-28(3)43(25-29-14-16-31(17-15-29)34-12-10-11-13-35(34)39(45)46-41(7,8)9)37-23-20-32(24-36(26)37)38(44)42-27(2)30-18-21-33(22-19-30)40(4,5)6/h10-24,27H,25H2,1-9H3,(H,42,44)/t27-/m0/s1 | ADNPPXKVUHPWJO-MHZLTWQESA-N | CC1=C(N(C2=C1C=C(C=C2)C(=O)N[C@@H](C)C3=CC=C(C=C3)C(C)(C)C)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)OC(C)(C)C)C | C41H46N2O3 | CC1=C(N(C2=C1C=C(C=C2)C(=O)NC(C)C3=CC=C(C=C3)C(C)(C)C)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)OC(C)(C)C)C | tert-butyl 2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate | tert-butyl 4'-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-[1,1'-biphenyl]-2-carboxylate | {"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0004197","CHEMONTID:0001350","CHEMONTID:0004529","CHEMONTID:0002811","CHEMONTID:0000321","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:000... | {"wo":2,"us":2} | null |
InChI=1S/C29H18BN3O3/c34-30(35)29-32-27(20-10-9-17-5-1-2-7-19(17)15-20)31-28(33-29)21-11-13-23-25(16-21)36-24-14-12-18-6-3-4-8-22(18)26(23)24/h1-16,34-35H | ADNUEKFDADFMPZ-UHFFFAOYSA-N | OB(O)C1=NC(=NC(=N1)C1=CC=C2C(OC3=C2C2=CC=CC=C2C=C3)=C1)C1=CC2=C(C=CC=C2)C=C1 | C29H18BN3O3 | null | null | [4-(naphthalen-2-yl)-6-{11-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl}-1,3,5-triazin-2-yl]boronic acid | null | null | null |
InChI=1S/C20H21N7O4/c1-5-31-27-18(16-12-30-17(10-21)24-16)13(2)25-23-11-14-8-6-7-9-15(14)19(26-29-4)20(28)22-3/h6-9,11-12H,5H2,1-4H3,(H,22,28)/b23-11+,25-13+,26-19+,27-18- | ADNWUXCHGKCMSH-DXZVGRPRSA-N | CCO\N=C(\C(\C)=N\N=C\C1=C(C=CC=C1)/C(=N\OC)/C(=O)NC)/C1=COC(=N1)C#N | C20H21N7O4 | CCON=C(C(C)=NN=CC1=C(C=CC=C1)C(=NOC)C(=O)NC)C1=COC(=N1)C#N | null | (2E)-2-{2-[(1E)-[(E)-2-[(1E)-1-(2-cyano-1,3-oxazol-4-yl)-1-(ethoxyimino)propan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-2-(methoxyimino)-N-methylacetamide | null | null | null |
InChI=1S/Ga.3Si | ADNZRPOKWLQUFB-UHFFFAOYSA-N | [Si]#[Ga](#[Si])#[Si] | GaSi3 | null | null | null | null | null | null |
InChI=1S/C21H21N3O3S/c1-4-28(26,27)18-6-5-10-23-19(18)24-11-9-16-8-7-15(12-17(16)20(24)25)13-21(2,3)14-22/h5-12H,4,13H2,1-3H3 | ADOBDZZSCHITKP-UHFFFAOYSA-N | CC[S](=O)(=O)C1=C(N=CC=C1)N1C=CC2=CC=C(CC(C)(C)C#N)C=C2C1=O | C21H21N3O3S | null | null | 3-{2-[3-(ethanesulfonyl)pyridin-2-yl]-1-oxo-1,2-dihydroisoquinolin-7-yl}-2,2-dimethylpropanenitrile | null | null | null |
InChI=1S/C19H23NO2/c1-5-19(3,16-11-6-7-12-17(16)22-4)18(21)20-15-10-8-9-14(2)13-15/h6-13H,5H2,1-4H3,(H,20,21) | ADOBZAFADQPANB-UHFFFAOYSA-N | CCC(C)(C(=O)NC1=CC(C)=CC=C1)C1=C(OC)C=CC=C1 | C19H23NO2 | null | null | 2-(2-methoxyphenyl)-2-methyl-N-(3-methylphenyl)butanamide | null | null | null |
InChI=1S/C29H41NS2/c1-7-12-23(4)13-10-15-25(6)32-29(30-28-18-9-8-14-24(28)5)19-20-31-27-17-11-16-26(21-27)22(2)3/h8-9,11,14,16-23,25H,7,10,12-13,15H2,1-6H3/b20-19+,30-29? | ADOCMEBTWBMGMQ-FCVZXZOBSA-N | CCCC(C)CCCC(C)SC(\C=C\SC1=CC(=CC=C1)C(C)C)=NC1=C(C)C=CC=C1 | C29H41NS2 | null | null | (2E)-1-[(6-methylnonan-2-yl)sulfanyl]-N-(2-methylphenyl)-3-{[3-(propan-2-yl)phenyl]sulfanyl}prop-2-en-1-imine | null | null | null |
InChI=1S/C21H22F5NOS/c1-4-21(5-2,6-3)20(28)27-29(13-10-8-7-9-11-13)12-14-15(22)17(24)19(26)18(25)16(14)23/h7-11H,4-6,12H2,1-3H3/t29-/m1/s1 | ADOFFSGIJFBGKA-GDLZYMKVSA-N | CCC(CC)(CC)C(=O)N=[S@](CC1=C(F)C(F)=C(F)C(F)=C1F)C1=CC=CC=C1 | C21H22F5NOS | CCC(CC)(CC)C(=O)N=S(CC1=C(F)C(F)=C(F)C(F)=C1F)C1=CC=CC=C1 | null | 2,2-diethyl-N-[(R)-[(2,3,4,5,6-pentafluorophenyl)methyl](phenyl)-λ⁴-sulfanylidene]butanamide | null | null | null |
InChI=1S/C23H20F2N4O/c1-23(2,29-15-26-14-27-29)22(28-30-19-10-11-19)20-12-7-17(13-21(20)25)4-3-16-5-8-18(24)9-6-16/h5-9,12-15,19H,10-11H2,1-2H3 | ADOGSANXDXXXPE-UHFFFAOYSA-N | CC(C)(N1C=NC=N1)C(=NOC1CC1)C1=C(F)C=C(C=C1)C#CC1=CC=C(F)C=C1 | C23H20F2N4O | null | null | cyclopropoxy(1-{2-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenyl}-2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene)amine | null | null | null |
InChI=1S/C23H14F3N3O2/c24-20-7-6-14(8-15(20)11-27)18(10-22(30)31-17-4-2-1-3-5-17)19(12-28)16-9-21(25)23(26)29-13-16/h1-9,13,18-19H,10H2/t18-,19-/m1/s1 | ADOHITFNSYYTLL-PVIFGLDDSA-N | FC1=CC(=CN=C1F)[C@@H](C#N)[C@H](CC(=O)OC1=CC=CC=C1)C1=CC(C#N)=C(F)C=C1 | C23H14F3N3O2 | null | null | phenyl (3S,4S)-4-cyano-3-(3-cyano-4-fluorophenyl)-4-(5,6-difluoropyridin-3-yl)butanoate | null | null | null |
InChI=1S/C25H29N3O6/c1-34-19-9-7-18(8-10-19)14-27-25(33)21-16-28(22(29)11-12-23(30)31)15-20(21)24(32)26-13-17-5-3-2-4-6-17/h2-10,20-21H,11-16H2,1H3,(H,26,32)(H,27,33)(H,30,31)/t20-,21-/m1/s1 | ADOIGRGESPJIGN-VSVVGSIZSA-N | COC1=CC=C(CNC(=O)[C@@H]2CN(C[C@H]2C(=O)NCC2=CC=CC=C2)C(=O)CCC(O)=O)C=C1 | C25H29N3O6 | null | null | 4-[(3S,4S)-3-(benzylcarbamoyl)-4-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid | null | null | null |
InChI=1S/C24H14F3IN4O/c25-24(26,27)19-11-16(9-10-22(19)32-14-15(12-29)13-30-32)17-5-2-4-8-21(17)31-23(33)18-6-1-3-7-20(18)28/h1-11,13-14H,(H,31,33) | ADOKPLARBLVFHF-UHFFFAOYSA-N | FC(F)(F)C1=C(C=CC(=C1)C1=C(NC(=O)C2=C(I)C=CC=C2)C=CC=C1)N1C=C(C=N1)C#N | C24H14F3IN4O | null | null | N-[4'-(4-cyano-1H-pyrazol-1-yl)-3'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-2-iodobenzamide | null | null | null |
InChI=1S/C26H20ClF4N5O4/c1-35-25(37)36(34-33-35)21-3-2-4-22(39-26(29,30)31)19(21)14-38-23-12-7-16(13-20(23)27)24(32-40-18-10-11-18)15-5-8-17(28)9-6-15/h2-9,12-13,18H,10-11,14H2,1H3 | ADOKWVQOLJMHDO-UHFFFAOYSA-N | CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C(=NOC2CC2)C2=CC=C(F)C=C2)C(OC(F)(F)F)=CC=C1 | C26H20ClF4N5O4 | null | null | 1-[2-({2-chloro-4-[(cyclopropoxyimino)(4-fluorophenyl)methyl]phenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C9H13N3O2/c1-9(2,3)14-8(13)12-7-4-5-10-11-6-7/h4-6H,1-3H3,(H,10,12,13) | ADOLUQJHKOJULD-UHFFFAOYSA-N | CC(C)(C)OC(=O)NC1=CN=NC=C1 | C9H13N3O2 | CC(C)(C)OC(=O)NC1=CN=NC=C1 | tert-butyl N-pyridazin-4-ylcarbamate | tert-butyl N-(pyridazin-4-yl)carbamate | {"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000074","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass... | {"cn":1,"ep":1,"us":1,"wo":2} | null |
InChI=1S/C12H14Cl2N2OS/c13-7-5-9-8(10(14)6-7)1-2-11(9)16-12(18)15-3-4-17/h5-6,11,17H,1-4H2,(H2,15,16,18)/t11-/m0/s1 | ADOMGHBKIROZKX-NSHDSACASA-N | OCCNC(=S)N[C@H]1CCC2=C(Cl)C=C(Cl)C=C12 | C12H14Cl2N2OS | null | null | 1-[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]-3-(2-hydroxyethyl)thiourea | null | null | null |
InChI=1S/C22H21F2N5O3S/c1-12-10-14(19-21(33-4)32-13(2)25-19)8-9-18(12)31-11-16-15(20(23)24)6-5-7-17(16)29-22(30)28(3)26-27-29/h5-10,20H,11H2,1-4H3 | ADOTTXTXWNYXJG-UHFFFAOYSA-N | CSC1=C(N=C(C)O1)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1 | C22H21F2N5O3S | null | null | 1-[3-(difluoromethyl)-2-({2-methyl-4-[2-methyl-5-(methylsulfanyl)-1,3-oxazol-4-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one | null | null | null |
InChI=1S/C21H15ClFN3O2/c1-27-17-7-6-12(10-14(17)23)20-19-15(4-3-5-18(19)28-2)25-21(26-20)16-11-13(22)8-9-24-16/h3-11H,1-2H3 | ADOXXBKAQPVFLP-UHFFFAOYSA-N | COC1=CC=CC2=C1C(=NC(=N2)C1=CC(Cl)=CC=N1)C1=CC(F)=C(OC)C=C1 | C21H15ClFN3O2 | null | null | 2-(4-chloropyridin-2-yl)-4-(3-fluoro-4-methoxyphenyl)-5-methoxyquinazoline | null | null | null |
InChI=1S/C24H23F6N7O3S/c1-14-10-18(23(25,26)27)33-37(14)13-20(41)36-8-6-35(7-9-36)15-11-19(32-31-12-15)34(2)22(39)16-4-3-5-17(21(16)38)40-24(28,29)30/h3-5,10-12,38H,6-9,13H2,1-2H3 | ADOYLOGCDKWGDH-UHFFFAOYSA-N | CN(C(=O)C1=C(O)C(OC(F)(F)F)=CC=C1)C1=CC(=CN=N1)N1CCN(CC1)C(=S)CN1N=C(C=C1C)C(F)(F)F | C24H23F6N7O3S | CN(C(=O)C1=C(O)C(OC(F)(F)F)=CC=C1)C1=CC(=CN=N1)N1CCN(CC1)C(=S)CN1N=C(C=C1C)C(F)(F)F | null | 2-hydroxy-N-methyl-N-[5-(4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperazin-1-yl)pyridazin-3-yl]-3-(trifluoromethoxy)benzamide | null | null | null |
InChI=1S/C31H34ClF4N7O/c1-3-29-9-6-18(41-29)14-42(15-29)27-19-13-20(32)22(26-23(31(34,35)36)17(2)12-21(37)38-26)24(33)25(19)39-28(40-27)44-16-30-7-4-10-43(30)11-5-8-30/h3,12-13,18,41H,1,4-11,14-16H2,2H3,(H2,37,38) | ADOYNNLUHXRWNU-UHFFFAOYSA-N | CC1=CC(=NC(=C1C(F)(F)F)C2=C(C=C3C(=C2F)N=C(N=C3N4CC5CCC(C4)(N5)C=C)OCC67CCCN6CCC7)Cl)N | C31H34ClF4N7O | CC1=CC(=NC(=C1C(F)(F)F)C2=C(C=C3C(=C2F)N=C(N=C3N4CC5CCC(C4)(N5)C=C)OCC67CCCN6CCC7)Cl)N | 6-[6-chloro-4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine | 6-(6-chloro-4-{1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl}-8-fluoro-2-[(hexahydro-1H-pyrrolizin-7a-yl)methoxy]quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine | null | null | null |
InChI=1S/C19H20N4O3/c1-5-22-18(25)14(10-21-22)17(24)15-19(26)23(13(4)9-20-15)16-11(2)7-6-8-12(16)3/h6-10,25H,5H2,1-4H3 | ADOZCMQJYXWRPK-UHFFFAOYSA-N | CCN1N=CC(C(=O)C2=NC=C(C)N(C2=O)C2=C(C)C=CC=C2C)=C1O | C19H20N4O3 | null | null | 1-(2,6-dimethylphenyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-methyl-1,2-dihydropyrazin-2-one | null | null | null |
InChI=1S/C26H24ClF3N6O6S2/c1-13-14(7-6-8-32-13)9-18(37)41-23(22(38)43-25(2,3)4)42-24(39)34-21-19(44(5)40)17(11-31)35-36(21)20-16(27)10-15(12-33-20)26(28,29)30/h6-8,10,12,23H,9H2,1-5H3,(H,34,39) | ADOZELFIXSMSNR-UHFFFAOYSA-N | CC1=C(CC(=O)OC(OC(=O)NC2=C(C(=NN2C2=C(Cl)C=C(C=N2)C(F)(F)F)C#N)[S](C)=O)C(=O)SC(C)(C)C)C=CC=N1 | C26H24ClF3N6O6S2 | null | null | 2-(tert-butylsulfanyl)-1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-methanesulfinyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxoethyl 2-(2-methylpyridin-3-yl)acetate | null | null | null |
InChI=1S/C45H33N/c1-45(2)42-19-10-9-18-39(42)41-29-40-34(28-43(41)45)23-21-30-20-22-33-26-32(24-25-38(33)44(30)40)31-12-11-17-37(27-31)46(35-13-5-3-6-14-35)36-15-7-4-8-16-36/h3-29H,1-2H3 | ADOZUADIUMWYBD-UHFFFAOYSA-N | CC1(C2=CC=CC=C2C3=C1C=C4C=CC5=C(C4=C3)C6=C(C=C5)C=C(C=C6)C7=CC(=CC=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)C | C45H33N | CC1(C2=CC=CC=C2C3=C1C=C4C=CC5=C(C4=C3)C6=C(C=C5)C=C(C=C6)C7=CC(=CC=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)C | 3-(17,17-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaenyl)-N,N-diphenylaniline | 3-{17,17-dimethylhexacyclo[12.11.0.0²,¹¹.0³,⁸.0¹⁶,²⁴.0¹⁸,²³]pentacosa-1,3,5,7,9,11,13,15,18,20,22,24-dodecaen-6-yl}-N,N-diphenylaniline | null | null | null |
InChI=1S/C18H17N3O2/c1-2-20-10-11-21-16-14(18(20)23)4-3-5-15(16)19-17(21)12-6-8-13(22)9-7-12/h3-9,22H,2,10-11H2,1H3 | ADOZWAZLPGOEAU-UHFFFAOYSA-N | CCN1CCN2C(=NC3=CC=CC(=C23)C1=O)C1=CC=C(O)C=C1 | C18H17N3O2 | null | null | 10-ethyl-2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one | null | null | null |
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